1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

C15H12F3N3OS — CID 135763378

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESOc1ccccc1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3OS/c16-15(17,18)11-5-3-6-12(8-11)20-14(23)21-19-9-10-4-1-2-7-13(10)22/h1-9,22H,(H2,20,21,23)/b19-9+
InChIKeyMZCGSFBDECBFMM-DJKKODMXSA-N
MW339.34 g/mol
LogP3.73
Rot. Bonds3

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 135763378) has the molecular formula C15H12F3N3OS and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID135763378
Molecular FormulaC15H12F3N3OS
Molecular Weight339.34 g/mol
Exact Mass339.07
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESOc1ccccc1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3OS/c16-15(17,18)11-5-3-6-12(8-11)20-14(23)21-19-9-10-4-1-2-7-13(10)22/h1-9,22H,(H2,20,21,23)/b19-9+
InChIKeyMZCGSFBDECBFMM-DJKKODMXSA-N
XLogP3.73
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 135519941
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
2-Hydroxybenzaldehyde N-(3-chlorophenyl)thiosemicarbazone
CID 135473135
1-[(2,4-Dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 3372994
3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56673554
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
CID 135560362
(2E)-N-(2,3-dimethylphenyl)-2-(3-hydroxybenzylidene)hydrazinecarbothioamide
CID 6862678
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135445487

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 135763378) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is Oc1ccccc1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MZCGSFBDECBFMM-DJKKODMXSA-N. The full InChI is InChI=1S/C15H12F3N3OS/c16-15(17,18)11-5-3-6-12(8-11)20-14(23)21-19-9-10-4-1-2-7-13(10)22/h1-9,22H,(H2,20,21,23)/b19-9+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 339.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135763378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).